ACCESSION: MSBNK-Eawag-EQ364758
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3647

CH$NAME: Albendazole sulfone
CH$NAME: methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₄S
CH$EXACT_MASS: 297.07833
CH$SMILES: CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 75184-71-3
CH$LINK: CHEBI 80620
CH$LINK: KEGG C16626
CH$LINK: PUBCHEM CID:53174
CH$LINK: INCHIKEY CLSJYOLYMZNKJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48031
CH$LINK: COMPTOX DTXSID00226167

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.0444
MS$FOCUSED_ION: PRECURSOR_M/Z 296.0711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014i-4900000000-fdf89b0b89e5b9a2db78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  64.0193 C4H2N- 1 64.0193 -0.2
  65.0145 C3HN2- 1 65.0145 -0.64
  65.9985 C3NO- 1 65.9985 -0.72
  74.0038 C5N- 1 74.0036 2.4
  77.0147 C4HN2- 1 77.0145 2.06
  86.0036 C6N- 1 86.0036 -0.03
  87.0115 C6HN- 1 87.0114 0.26
  88.0066 C5N2- 1 88.0067 -0.87
  88.0192 C6H2N- 1 88.0193 -0.48
  89.0145 C5HN2- 1 89.0145 0.32
  90.0224 C5H2N2- 1 90.0223 1.04
  101.0145 C6HN2- 1 101.0145 -0.51
  102.0223 C6H2N2- 1 102.0223 -0.07
  103.0175 C5HN3- 1 103.0176 -0.54
  106.0173 C5H2N2O- 1 106.0173 0.08
  113.0146 C7HN2- 1 113.0145 0.43
  114.0222 C7H2N2- 1 114.0223 -1.37
  115.0302 C7H3N2- 1 115.0302 0.07
  119.0251 C6H3N2O- 1 119.0251 0.03
  129.0333 C7H3N3- 1 129.0332 0.03
  133.0281 C6H3N3O- 1 133.0282 -0.38
  149.0231 C6H3N3O2- 1 149.0231 -0.1
  156.0204 C8H2N3O- 2 156.0203 0.41
  157.0281 C8H3N3O- 2 157.0282 -0.45
  160.0151 C7H2N3O2- 1 160.0152 -0.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  50.0036 38186.4 41
  64.0193 387952.3 422
  65.0145 40076.1 43
  65.9985 17483.1 19
  74.0038 28273.3 30
  77.0147 4538.1 4
  86.0036 4135.4 4
  87.0115 33275.2 36
  88.0066 14834.6 16
  88.0192 222466.5 242
  89.0145 7953.4 8
  90.0224 5639.8 6
  101.0145 7944.1 8
  102.0223 51847.8 56
  103.0175 14379.6 15
  106.0173 4268.4 4
  113.0146 29607.2 32
  114.0222 3312.8 3
  115.0302 916457.1 999
  119.0251 3465.2 3
  129.0333 424429.3 462
  133.0281 40129.3 43
  149.0231 5082 5
  156.0204 226116.9 246
  157.0281 53537.4 58
  160.0151 8201.2 8
//